(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C36H26Cl2N2O5 — CID 6639164

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6639164) has the molecular formula C36H26Cl2N2O5 and a molecular weight of 637.52 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6639164
• Molecular Formula: C36H26Cl2N2O5
• Molecular Weight: 637.52 g/mol
• Exact Mass: 636.12
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]2[C@H]3c2ccc3ccccc3c2O)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C36H26Cl2N2O5/c37-19-6-10-21(11-7-19)39-33(42)26-16-15-24-27(30(26)35(39)44)17-28-31(36(45)40(34(28)43)22-12-8-20(38)9-13-22)29(24)25-14-5-18-3-1-2-4-23(18)32(25)41/h1-15,26-31,41H,16-17H2/t26-,27+,28+,29+,30-,31+/m0/s1
• InChIKey: IHKWAGWXCHEGFM-PPGFEIEBSA-N
• XLogP: 6.90
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.52
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6639164) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]2[C@H]3c2ccc3ccccc3c2O)C(=O)N1c1ccc(Cl)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is IHKWAGWXCHEGFM-PPGFEIEBSA-N. The full InChI is InChI=1S/C36H26Cl2N2O5/c37-19-6-10-21(11-7-19)39-33(42)26-16-15-24-27(30(26)35(39)44)17-28-31(36(45)40(34(28)43)22-12-8-20(38)9-13-22)29(24)25-14-5-18-3-1-2-4-23(18)32(25)41/h1-15,26-31,41H,16-17H2/t26-,27+,28+,29+,30-,31+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 637.52 g/mol, XLogP of 6.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6639164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).